(1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C38H48N4O4 — CID 155539377

IUPAC(1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccccc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIInChI=1S/C38H48N4O4/c1-26(2)46-35-23-33-29(21-34(35)45-5)22-36(43)42(38(33)28-9-7-6-8-10-28)32-17-15-30(16-18-32)40(4)24-27-11-13-31(14-12-27)41-20-19-39(3)37(44)25-41/h6-10,15-18,21,23,26-27,31,38H,11-14,19-20,22,24-25H2,1-5H3/t27?,31?,38-/m0/s1
InChIKeyAJMDTIJPYVWRLO-UIWINBOLSA-N
MW624.83 g/mol
LogP5.93
Rot. Bonds9

About (1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 155539377) has the molecular formula C38H48N4O4 and a molecular weight of 624.83 g/mol. Its IUPAC name is (1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID155539377
Molecular FormulaC38H48N4O4
Molecular Weight624.83 g/mol
Exact Mass624.37
IUPAC Name(1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccccc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIInChI=1S/C38H48N4O4/c1-26(2)46-35-23-33-29(21-34(35)45-5)22-36(43)42(38(33)28-9-7-6-8-10-28)32-17-15-30(16-18-32)40(4)24-27-11-13-31(14-12-27)41-20-19-39(3)37(44)25-41/h6-10,15-18,21,23,26-27,31,38H,11-14,19-20,22,24-25H2,1-5H3/t27?,31?,38-/m0/s1
InChIKeyAJMDTIJPYVWRLO-UIWINBOLSA-N
XLogP5.93
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 155539377) is (1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccccc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2.
What is the InChIKey of (1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is AJMDTIJPYVWRLO-UIWINBOLSA-N. The full InChI is InChI=1S/C38H48N4O4/c1-26(2)46-35-23-33-29(21-34(35)45-5)22-36(43)42(38(33)28-9-7-6-8-10-28)32-17-15-30(16-18-32)40(4)24-27-11-13-31(14-12-27)41-20-19-39(3)37(44)25-41/h6-10,15-18,21,23,26-27,31,38H,11-14,19-20,22,24-25H2,1-5H3/t27?,31?,38-/m0/s1.
What are the key properties of (1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 624.83 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-1-phenyl-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 155539377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).